(4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 724250
• 分子式: C21H27F3N2O
• 平均质量: 380.4470896
• 单一同位素质量: 380.20754815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C2CCCC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN(C2)C1CCCC1
• InChI: InChI=1S/C21H27F3N2O/c22-21(23,24)17-5-3-4-15(12-17)13-26-19-10-11-25(18-6-1-2-7-18)14-16(19)8-9-20(26)27/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1
• InChIKey: YSTTWQYIFXKALG-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-cyclopentyl-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-cyclopentyl-1-[3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.21371128
• LogD (pH = 7.4): 1.1336738
• Log P: 3.6724582
• 摩尔折射率: 99.35 cm^3
• 极化性: 37.64259 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3